CID 6476719

(2s)-2-[[1-cyclohexyl-2-[(e)-2-(3,5-dihydroxyphenyl)vinyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C32H30N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2/C=C/C6=CC(=CC(=C6)O)O
InChI
InChI=1S/C32H30N4O6/c37-21-8-9-26-24(16-21)25(17-33-26)30(32(41)42)35-31(40)19-7-10-28-27(14-19)34-29(36(28)20-4-2-1-3-5-20)11-6-18-12-22(38)15-23(39)13-18/h6-17,20,30,33,37-39H,1-5H2,(H,35,40)(H,41,42)/b11-6+/t30-/m0/s1
InChIKey
FUFDYLTXYYPBMJ-SMAAHIPSSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.21655 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22383 226.6
[M+Na]+ 589.20577 229.2
[M-H]- 565.20927 232.4
[M+NH4]+ 584.25037 227.3
[M+K]+ 605.17971 222.7
[M+H-H2O]+ 549.21381 217.0
[M+HCOO]- 611.21475 234.6
[M+CH3COO]- 625.23040 230.1
[M+Na-2H]- 587.19122 221.8
[M]+ 566.21600 223.9
[M]- 566.21710 223.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.